methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate

C13H20N2O2S — CID 113499324

IUPACmethyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate
SMILESCCSCC(C)Nc1ccc(N)c(C(=O)OC)c1
InChIInChI=1S/C13H20N2O2S/c1-4-18-8-9(2)15-10-5-6-12(14)11(7-10)13(16)17-3/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyFCXANXZSEMADII-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate

methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate (PubChem CID 113499324) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate
PubChem CID113499324
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate
SMILESCCSCC(C)Nc1ccc(N)c(C(=O)OC)c1
InChIInChI=1S/C13H20N2O2S/c1-4-18-8-9(2)15-10-5-6-12(14)11(7-10)13(16)17-3/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyFCXANXZSEMADII-UHFFFAOYSA-N
XLogP2.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]benzoate
CID 103113350
methyl 5-amino-6-(1-ethylsulfanylpropan-2-ylamino)pyridine-2-carboxylate
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methyl 2-amino-5-(4-methylpentylamino)benzoate
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ethyl 2-amino-5-(heptan-2-ylamino)benzoate
CID 63423299
1-[2-amino-5-(butan-2-ylamino)phenyl]ethanone
CID 104612184
2-amino-5-[1-(dimethylamino)propan-2-ylamino]benzamide
CID 82950580
2-amino-5-(5-methylhexan-2-ylamino)benzamide
CID 63925139
ethyl 2-amino-5-(1-thiophen-2-ylpropan-2-ylamino)benzoate
CID 63295836
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639
methyl 2-amino-5-(2-methylsulfanylanilino)benzoate
CID 107645816
methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
CID 106039570

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate?
The IUPAC name of methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate (CID 113499324) is methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate?
The canonical SMILES for methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate is CCSCC(C)Nc1ccc(N)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate?
The InChIKey is FCXANXZSEMADII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-18-8-9(2)15-10-5-6-12(14)11(7-10)13(16)17-3/h5-7,9,15H,4,8,14H2,1-3H3.
What are the key properties of methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate?
methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate has a molecular weight of 268.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate is sourced from PubChem (CID 113499324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).